2-(aminooxy)-N-[(4-chlorophenyl)methyl]acetamide hydrochloride

• ChemBase ID: 42563
• Molecular Formular: C9H12Cl2N2O2
• Molecular Mass: 251.10978
• Monoisotopic Mass: 250.02758299
• SMILES: C(=O)(NCc1ccc(Cl)cc1)CON.Cl
• Canonical SMILES: NOCC(=O)NCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H11ClN2O2.ClH/c10-8-3-1-7(2-4-8)5-12-9(13)6-14-11;/h1-4H,5-6,11H2,(H,12,13);1H
• InChIKey: BZEKDZYXGJZHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminooxy)-N-[(4-chlorophenyl)methyl]acetamide hydrochloride
• IUPAC Traditional name: 2-(aminooxy)-N-[(4-chlorophenyl)methyl]acetamide hydrochloride
• Synonyms: 2-(Aminooxy)-N-(4-chlorobenzyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD01114503
• PubChem SID: 162047326
• PubChem CID: 18526048

CALCULATED PROPERTIES

• Acid pKa: 13.233557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85667163
• LogD (pH = 7.4): 0.8606474
• Log P: 0.8606989
• Molar Refractivity: 54.5519 cm^3
• Polarizability: 21.178965 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 176 °C; 173-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%